3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole

C17H18ClN3OS — CID 112776960

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(SCc2ccccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C17H18ClN3OS/c1-12(2)10-21-16(15-8-5-9-22-15)19-20-17(21)23-11-13-6-3-4-7-14(13)18/h3-9,12H,10-11H2,1-2H3
InChIKeyVMJWWKKDRZTXTH-UHFFFAOYSA-N
MW347.87 g/mol
LogP5.14
Rot. Bonds6

About 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole

3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole (PubChem CID 112776960) has the molecular formula C17H18ClN3OS and a molecular weight of 347.87 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
PubChem CID112776960
Molecular FormulaC17H18ClN3OS
Molecular Weight347.87 g/mol
Exact Mass347.09
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole
SMILESCC(C)Cn1c(SCc2ccccc2Cl)nnc1-c1ccco1
InChIInChI=1S/C17H18ClN3OS/c1-12(2)10-21-16(15-8-5-9-22-15)19-20-17(21)23-11-13-6-3-4-7-14(13)18/h3-9,12H,10-11H2,1-2H3
InChIKeyVMJWWKKDRZTXTH-UHFFFAOYSA-N
XLogP5.14
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-chlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16513651
4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-7-methylchromen-2-one
CID 16513587
N-[(2,4-dichlorophenyl)methyl]-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2547294
4-ethyl-3-[(2-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-1,2,4-triazole
CID 955186
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-di(propan-2-yl)acetamide
CID 84603280
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-propyl-1,2,4-triazole
CID 19724330
2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 84603271
[4-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32973260
5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 51173934
N-(2,4-dichlorophenyl)-2-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16513700
methyl 5-[[5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-2-methylfuran-3-carboxylate
CID 84603283
3-(furan-2-yl)-5-[2-(4-methoxyphenyl)ethylsulfanyl]-4-(2-methylpropyl)-1,2,4-triazole
CID 112776955

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole (CID 112776960) is 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole is CC(C)Cn1c(SCc2ccccc2Cl)nnc1-c1ccco1.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole?
The InChIKey is VMJWWKKDRZTXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS/c1-12(2)10-21-16(15-8-5-9-22-15)19-20-17(21)23-11-13-6-3-4-7-14(13)18/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole?
3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole has a molecular weight of 347.87 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-(2-methylpropyl)-1,2,4-triazole is sourced from PubChem (CID 112776960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).